NCID-ZINC04887026

MMsINC code: MMs02412427

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₃
• SMILES: O1C2CC(=O)N3C4C5(C6N(CC(C(C24)C6)=CC1)CC5)c1c3cc(OC)cc1
• InChI: InChI=1/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=136.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.445 g/mol
• logS: -2.88276
• SlogP: 2.1011
• Reactive groups: 0

Topological Properties

• Globularity: 0.12901
• Sterimol/B1: 3.64961
• Sterimol/B2: 4.33606
• Sterimol/B3: 5.31885
• Sterimol/B4: 5.71778
• Sterimol/L: 15.5795

Surface and Volume Properties

• Accessible surface: 538.53
• Positive charged surface: 413.53
• Negative charged surface: 125
• Volume: 336.5
• Hydrophobic surface: 447.034
• Hydrophilic surface: 91.496

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1